N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide

C20H24FN5O7S3 — CID 90692501

About N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide

N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide (PubChem CID 90692501) has the molecular formula C20H24FN5O7S3 and a molecular weight of 561.64 g/mol. Its IUPAC name is N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide.

Molecular Properties

• Compound Name: N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide
• PubChem CID: 90692501
• Molecular Formula: C20H24FN5O7S3
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.08
• IUPAC Name: N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide
• SMILES: NS(=O)(=O)C1CCN(S(=O)(=O)c2ccc(C(=NO[C@@H]3CCOC3)C(=O)Nc3ncc(F)s3)cc2)CC1
• InChI: InChI=1S/C20H24FN5O7S3/c21-17-11-23-20(34-17)24-19(27)18(25-33-14-7-10-32-12-14)13-1-3-16(4-2-13)36(30,31)26-8-5-15(6-9-26)35(22,28)29/h1-4,11,14-15H,5-10,12H2,(H2,22,28,29)(H,23,24,27)/t14-/m1/s1
• InChIKey: VEWFXYTWSWRPGE-CQSZACIVSA-N
• XLogP: 0.87
• TPSA: 170.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide?

The IUPAC name of N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide (CID 90692501) is N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide.

What is the SMILES notation for N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide?

The canonical SMILES for N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide is NS(=O)(=O)C1CCN(S(=O)(=O)c2ccc(C(=NO[C@@H]3CCOC3)C(=O)Nc3ncc(F)s3)cc2)CC1.

What is the InChIKey of N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide?

The InChIKey is VEWFXYTWSWRPGE-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24FN5O7S3/c21-17-11-23-20(34-17)24-19(27)18(25-33-14-7-10-32-12-14)13-1-3-16(4-2-13)36(30,31)26-8-5-15(6-9-26)35(22,28)29/h1-4,11,14-15H,5-10,12H2,(H2,22,28,29)(H,23,24,27)/t14-/m1/s1.

What are the key properties of N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide?

N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide has a molecular weight of 561.64 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-fluoro-1,3-thiazol-2-yl)-2-[(3R)-oxolan-3-yl]oxyimino-2-[4-(4-sulfamoylpiperidin-1-yl)sulfonylphenyl]acetamide is sourced from PubChem (CID 90692501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).